| CAS Number | 366007-57-0 |
| Catalog Number | AG01A0RQ |
| Chemical Name | 4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol |
| IUPAC Name | 4-amino-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione |
| InChI | InChI=1S/C11H10N6S/c12-17-10(15-16-11(17)18)9-6-8(13-14-9)7-4-2-1-3-5-7/h1-6H,12H2,(H,13,14)(H,16,18) |
| InChI Key | UUEYIWCAVXLFIK-UHFFFAOYSA-N |
| MDL Number | MFCD07364356 |
| Molecular Formula | C11H10N6S |
| Molecular Weight | 258.3023 |
| SMILES | NN1C(C2NN=C(C3=CC=CC=C3)C=2)=NN=C1S |
| Synonyms | 4-amino-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol,
366007-57-0,
SCHEMBL17934678,
SBB040984,
ZINC22503948,
AKOS000269655,
MCULE-7861862777,
NE13613,
4-amino-5-(3-phenylpyrazol-5-yl)-1,2,4-triazole-3-thiol,
CID10868967,
4-amino-5-(5-phenyl-2H-pyrazol-3-yl)-2H-1,2,4-triazole-3-thione,
|
| Complexity | 365 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 258.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 258.303g/mol |
| Monoisotopic Mass | 258.069g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 114A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number